(carbamimidoyldisulfanyl)methanimidamide dihydrochloride

• ChemBase ID: 138630
• Molecular Formular: C2H8Cl2N4S2
• Molecular Mass: 223.14772
• Monoisotopic Mass: 221.95674364
• SMILES: C(=N)(N)SSC(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)SSC(=N)N.Cl.Cl
• InChI: InChI=1S/C2H6N4S2.2ClH/c3-1(4)7-8-2(5)6;;/h(H3,3,4)(H3,5,6);2*1H
• InChIKey: BFJQSCVWXZOXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (carbamimidoyldisulfanyl)methanimidamide dihydrochloride
• IUPAC Traditional name: carbamimidoyldisulfanylmethanimidamide dihydrochloride
• Synonyms: Formamidine disulfide dihydrochloride; 二硫化甲脒二盐酸盐; 二硫化甲脒 二盐酸盐

Database IDs

• CAS Number: 14807-75-1
• EC Number: 238-876-3
• MDL Number: MFCD00012586
• PubChem SID: 162232882
• PubChem CID: 24802135

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.537805
• LogD (pH = 7.4): -2.753494
• Log P: 0.19774003
• Molar Refractivity: 58.8604 cm^3
• Polarizability: 14.39183 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C(lit.); ca 175°C dec.

Safety Information

• Storage Warning: Hygroscopic
• RTECS: LQ4570000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Linear Formula: [-SC(=NH)NH2]2·2HCl